K8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| F2 | C20 | sing | 1.40Å | 1.35Å | |
| C21 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C20 | F1 | sing | 1.40Å | 1.32Å | |
| C20 | F3 | sing | 1.40Å | 1.34Å | |
| C19 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.46Å | 1.47Å | |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.40Å | 1.36Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C8 | sing | 1.35Å | 1.34Å | |
| C17 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| C17 | C18 | sing | 1.43Å | 1.44Å | |
| C3 | N2 | sing | 1.38Å | 1.36Å | |
| O2 | C8 | doub | 1.21Å | 1.24Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C18 | N4 | trip | 1.14Å | 1.16Å | |
| N2 | C7 | sing | 1.48Å | 1.48Å | |
| N2 | C4 | sing | 1.49Å | 1.46Å | |
| C7 | C6 | sing | 1.54Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C6 | O1 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C21 | 121.7° | 119.4° |
| C1 | C2 | N1 | 115.8° | 119.3° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.4° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| F2 | C20 | C19 | 113.6° | 109.5° |
| F2 | C20 | F1 | 105.5° | 109.5° |
| F2 | C20 | F3 | 107.9° | 109.4° |
| C2 | C21 | C19 | 119.6° | 119.5° |
| C21 | C2 | N1 | 122.4° | 121.2° |
| C2 | C21 | H21 | 120.2° | 120.3° |
| C21 | C19 | C20 | 120.4° | 120.8° |
| C21 | C19 | C17 | 118.3° | 118.4° |
| C19 | C21 | H21 | 120.2° | 120.2° |
| C2 | N1 | C3 | 120.6° | 121.7° |
| C15 | C16 | C10 | 120.2° | 119.9° |
| C16 | C15 | C14 | 120.3° | 120.1° |
| C16 | C15 | H19 | 119.9° | 120.0° |
| C15 | C16 | H20 | 119.9° | 120.1° |
| C16 | C10 | N3 | 120.7° | 120.1° |
| C16 | C10 | C11 | 118.7° | 119.8° |
| C10 | C16 | H20 | 119.9° | 120.0° |
| C15 | C14 | C12 | 121.2° | 120.1° |
| C15 | C14 | H3 | 119.4° | 120.0° |
| C14 | C15 | H19 | 119.9° | 119.9° |
| C19 | C20 | F1 | 112.9° | 109.5° |
| C19 | C20 | F3 | 111.1° | 109.4° |
| C20 | C19 | C17 | 121.3° | 120.8° |
| F1 | C20 | F3 | 105.3° | 109.5° |
| C19 | C17 | C3 | 119.4° | 118.8° |
| C19 | C17 | C18 | 119.6° | 120.6° |
| C9 | N3 | C10 | 115.8° | 120.0° |
| C9 | N3 | C8 | 119.6° | 120.0° |
| N3 | C9 | H9 | 109.5° | 109.5° |
| N3 | C9 | H10 | 109.5° | 109.4° |
| N3 | C9 | H11 | 109.5° | 109.5° |
| N1 | C3 | C17 | 119.7° | 120.4° |
| N1 | C3 | N2 | 116.9° | 119.8° |
| C14 | C12 | C11 | 118.7° | 120.0° |
| C14 | C12 | C13 | 121.1° | 120.0° |
| C12 | C14 | H3 | 119.4° | 119.9° |
| N3 | C10 | C11 | 120.6° | 120.1° |
| C10 | N3 | C8 | 124.6° | 120.0° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C10 | C11 | H7 | 119.5° | 120.0° |
| N3 | C8 | O2 | 122.0° | 120.0° |
| N3 | C8 | C7 | 116.5° | 120.0° |
| C3 | C17 | C18 | 121.0° | 120.6° |
| C17 | C3 | N2 | 123.3° | 119.8° |
| C17 | C18 | N4 | 173.0° | 179.9° |
| C3 | N2 | C7 | 123.3° | 111.0° |
| C3 | N2 | C4 | 126.2° | 111.0° |
| O2 | C8 | C7 | 121.4° | 120.0° |
| C8 | C7 | N2 | 112.3° | 110.1° |
| C8 | C7 | C6 | 113.0° | 109.9° |
| C8 | C7 | H8 | 109.1° | 109.9° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C12 | C11 | H7 | 119.5° | 120.0° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.4° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C7 | N2 | C4 | 110.5° | 105.8° |
| N2 | C7 | C6 | 103.7° | 107.0° |
| N2 | C7 | H8 | 109.8° | 109.9° |
| N2 | C4 | C5 | 102.4° | 103.2° |
| N2 | C4 | H1 | 111.2° | 110.6° |
| N2 | C4 | H2 | 111.2° | 110.8° |
| C7 | C6 | O1 | 110.7° | 110.3° |
| C7 | C6 | C5 | 104.7° | 105.2° |
| C7 | C6 | H6 | 109.4° | 110.4° |
| C6 | C7 | H8 | 108.8° | 109.9° |
| C4 | C5 | C6 | 102.8° | 102.9° |
| C5 | C4 | H1 | 111.2° | 110.7° |
| C5 | C4 | H2 | 111.2° | 110.7° |
| C4 | C5 | H4 | 111.1° | 110.8° |
| C4 | C5 | H5 | 111.1° | 110.8° |
| O1 | C6 | C5 | 110.8° | 110.3° |
| O1 | C6 | H6 | 111.3° | 110.2° |
| C6 | O1 | H18 | 109.5° | 114.0° |
| C6 | C5 | H4 | 111.1° | 110.7° |
| C6 | C5 | H5 | 111.1° | 110.9° |
| C5 | C6 | H6 | 109.7° | 110.3° |
| H1 | C4 | H2 | 109.5° | 110.6° |
| H4 | C5 | H5 | 109.5° | 110.6° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H12 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C21 | N1 | 179.9° | 179.9° |
| C1 | C2 | C21 | C19 | 179.1° | 180.0° |
| C1 | C2 | N1 | C3 | 179.1° | 179.9° |
| C2 | C1 | H15 | H16 | 120.0° | 119.9° |
| C2 | C1 | H15 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C1 | C2 | C21 | H21 | 0.8° | 0.0° |
| F2 | C20 | C19 | C21 | 12.4° | 120.0° |
| F2 | C20 | C19 | F1 | 120.1° | 120.1° |
| F2 | C20 | C19 | F3 | 121.8° | 120.0° |
| F2 | C20 | F1 | F3 | 113.9° | 120.0° |
| F2 | C20 | C19 | C17 | 169.8° | 59.9° |
| C2 | C21 | C19 | H21 | 180.0° | 180.0° |
| C2 | C21 | C19 | C20 | 178.5° | 180.0° |
| C2 | C21 | C19 | C17 | 0.7° | 0.1° |
| C21 | C2 | N1 | C3 | 0.8° | 0.1° |
| C21 | C2 | C1 | H15 | 179.9° | 90.0° |
| C21 | C2 | C1 | H16 | 59.9° | 30.0° |
| C21 | C2 | C1 | H17 | 60.1° | 150.0° |
| C19 | C21 | C2 | N1 | 0.7° | 0.0° |
| C21 | C19 | C20 | C17 | 177.8° | 179.9° |
| C21 | C19 | C20 | F1 | 132.6° | 0.1° |
| C21 | C19 | C20 | F3 | 109.4° | 120.0° |
| C21 | C19 | C17 | C3 | 0.7° | 0.1° |
| C21 | C19 | C17 | C18 | 180.0° | 179.9° |
| C2 | N1 | C3 | C17 | 0.7° | 0.1° |
| C2 | N1 | C3 | N2 | 178.0° | 180.0° |
| N1 | C2 | C1 | H15 | 0.0° | 90.0° |
| N1 | C2 | C1 | H16 | 120.0° | 150.0° |
| N1 | C2 | C1 | H17 | 120.0° | 30.0° |
| N1 | C2 | C21 | H21 | 179.3° | 180.0° |
| C15 | C16 | C10 | H20 | 180.0° | 180.0° |
| C16 | C15 | C14 | H19 | 180.0° | 180.0° |
| C16 | C15 | C14 | C12 | 0.1° | 0.0° |
| C15 | C16 | C10 | N3 | 179.7° | 179.7° |
| C15 | C16 | C10 | C11 | 0.1° | 0.3° |
| C16 | C15 | C14 | H3 | 180.0° | 179.7° |
| C10 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C10 | N3 | C9 | 59.2° | 123.1° |
| C16 | C10 | N3 | C11 | 179.6° | 180.0° |
| C16 | C10 | N3 | C8 | 119.7° | 56.9° |
| C16 | C10 | C11 | C12 | 0.2° | 0.6° |
| C16 | C10 | C11 | H7 | 179.8° | 180.0° |
| C10 | C16 | C15 | H19 | 179.9° | 180.0° |
| C15 | C14 | C12 | H3 | 180.0° | 179.7° |
| C15 | C14 | C12 | C11 | 0.1° | 0.3° |
| C15 | C14 | C12 | C13 | 179.6° | 179.8° |
| C14 | C15 | C16 | H20 | 179.9° | 180.0° |
| C19 | C20 | F1 | F3 | 121.4° | 120.0° |
| C20 | C19 | C17 | C3 | 178.5° | 180.0° |
| C20 | C19 | C17 | C18 | 2.2° | 0.2° |
| C20 | C19 | C21 | H21 | 1.5° | 0.0° |
| F1 | C20 | C19 | C17 | 49.7° | 180.0° |
| F3 | C20 | C19 | C17 | 68.4° | 60.1° |
| C19 | C17 | C3 | N1 | 0.7° | 0.0° |
| C19 | C17 | C3 | C18 | 179.3° | 179.9° |
| C19 | C17 | C3 | N2 | 177.9° | 179.9° |
| C19 | C17 | C18 | N4 | 74.2° | 57.4° |
| C17 | C19 | C21 | H21 | 179.3° | 179.9° |
| C9 | N3 | C10 | C8 | 178.9° | 179.9° |
| C9 | N3 | C10 | C11 | 120.4° | 56.8° |
| C9 | N3 | C8 | O2 | 0.2° | 174.3° |
| C9 | N3 | C8 | C7 | 178.0° | 5.7° |
| N3 | C9 | H9 | H10 | 120.0° | 120.0° |
| N3 | C9 | H9 | H11 | 120.0° | 120.1° |
| N3 | C9 | H10 | H11 | 120.0° | 120.0° |
| N1 | C3 | C17 | N2 | 178.6° | 179.9° |
| N1 | C3 | C17 | C18 | 180.0° | 179.8° |
| N1 | C3 | N2 | C7 | 24.6° | 0.0° |
| N1 | C3 | N2 | C4 | 154.6° | 117.3° |
| C14 | C12 | C11 | C10 | 0.2° | 0.6° |
| C14 | C12 | C11 | C13 | 179.7° | 179.9° |
| C14 | C12 | C11 | H7 | 179.8° | 180.0° |
| C14 | C12 | C13 | H12 | 89.8° | 90.1° |
| C14 | C12 | C13 | H13 | 150.1° | 150.0° |
| C14 | C12 | C13 | H14 | 30.2° | 30.0° |
| C12 | C14 | C15 | H19 | 179.9° | 180.0° |
| C10 | N3 | C8 | O2 | 178.6° | 5.6° |
| C10 | N3 | C8 | C7 | 0.8° | 174.4° |
| N3 | C10 | C11 | C12 | 179.8° | 179.4° |
| N3 | C10 | C11 | H7 | 0.2° | 0.0° |
| C10 | N3 | C9 | H9 | 180.0° | 90.0° |
| C10 | N3 | C9 | H10 | 60.0° | 150.0° |
| C10 | N3 | C9 | H11 | 60.0° | 30.1° |
| N3 | C10 | C16 | H20 | 0.3° | 0.3° |
| C11 | C10 | N3 | C8 | 60.7° | 123.1° |
| C10 | C11 | C12 | H7 | 180.0° | 179.4° |
| C10 | C11 | C12 | C13 | 179.4° | 179.5° |
| C11 | C10 | C16 | H20 | 179.9° | 179.7° |
| N3 | C8 | O2 | C7 | 177.7° | 180.0° |
| N3 | C8 | C7 | N2 | 134.8° | 162.4° |
| N3 | C8 | C7 | C6 | 108.4° | 80.0° |
| N3 | C8 | C7 | H8 | 12.8° | 41.1° |
| C8 | N3 | C9 | H9 | 1.0° | 90.0° |
| C8 | N3 | C9 | H10 | 119.0° | 30.0° |
| C8 | N3 | C9 | H11 | 121.1° | 150.0° |
| C3 | C17 | C18 | N4 | 105.1° | 122.7° |
| C17 | C3 | N2 | C7 | 154.1° | 180.0° |
| C17 | C3 | N2 | C4 | 26.7° | 62.6° |
| C18 | C17 | C3 | N2 | 1.4° | 0.1° |
| C3 | N2 | C7 | C8 | 48.5° | 94.7° |
| C3 | N2 | C7 | C4 | 179.3° | 120.5° |
| C3 | N2 | C7 | C6 | 170.7° | 145.9° |
| C3 | N2 | C4 | C5 | 149.3° | 159.7° |
| C3 | N2 | C4 | H1 | 91.8° | 81.8° |
| C3 | N2 | C4 | H2 | 30.4° | 41.2° |
| C3 | N2 | C7 | H8 | 73.1° | 26.5° |
| O2 | C8 | C7 | N2 | 43.0° | 17.6° |
| O2 | C8 | C7 | C6 | 73.8° | 100.0° |
| O2 | C8 | C7 | H8 | 165.0° | 138.9° |
| C8 | C7 | N2 | C6 | 122.3° | 119.4° |
| C8 | C7 | N2 | H8 | 121.6° | 121.2° |
| C8 | C7 | N2 | C4 | 132.2° | 144.8° |
| C8 | C7 | C6 | H8 | 121.4° | 121.1° |
| C8 | C7 | C6 | O1 | 13.1° | 1.8° |
| C8 | C7 | C6 | C5 | 106.4° | 120.7° |
| C8 | C7 | C6 | H6 | 136.1° | 120.3° |
| C11 | C12 | C14 | H3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 89.8° | 90.0° |
| C11 | C12 | C13 | H13 | 30.2° | 29.9° |
| C11 | C12 | C13 | H14 | 150.2° | 149.9° |
| C13 | C12 | C14 | H3 | 0.4° | 0.1° |
| C13 | C12 | C11 | H7 | 0.6° | 0.1° |
| C12 | C13 | H12 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H14 | 120.0° | 120.1° |
| C12 | C13 | H13 | H14 | 120.0° | 120.1° |
| N2 | C7 | C6 | H8 | 116.8° | 119.4° |
| C7 | N2 | C4 | C5 | 31.4° | 39.2° |
| N2 | C7 | C6 | O1 | 134.9° | 117.7° |
| N2 | C7 | C6 | C5 | 15.4° | 1.2° |
| C7 | N2 | C4 | H1 | 87.5° | 157.7° |
| C7 | N2 | C4 | H2 | 150.3° | 79.3° |
| N2 | C7 | C6 | H6 | 102.1° | 120.2° |
| C4 | N2 | C7 | C6 | 9.9° | 25.3° |
| N2 | C4 | C5 | H1 | 118.9° | 118.4° |
| N2 | C4 | C5 | H2 | 118.9° | 118.6° |
| N2 | C4 | C5 | C6 | 39.6° | 37.4° |
| N2 | C4 | H1 | H2 | 123.2° | 123.1° |
| N2 | C4 | C5 | H4 | 158.6° | 155.8° |
| N2 | C4 | C5 | H5 | 79.3° | 81.1° |
| C4 | N2 | C7 | H8 | 106.2° | 94.0° |
| C7 | C6 | C5 | C4 | 34.2° | 22.0° |
| C7 | C6 | O1 | C5 | 115.7° | 115.7° |
| C7 | C6 | O1 | H6 | 121.9° | 122.2° |
| C7 | C6 | C5 | H6 | 117.3° | 119.1° |
| C7 | C6 | C5 | H4 | 153.1° | 140.3° |
| C7 | C6 | C5 | H5 | 84.8° | 96.5° |
| C7 | C6 | O1 | H18 | 180.0° | 177.2° |
| C4 | C5 | C6 | O1 | 153.6° | 140.9° |
| C4 | C5 | C6 | H4 | 118.9° | 118.4° |
| C4 | C5 | C6 | H5 | 118.9° | 118.5° |
| C5 | C4 | H1 | H2 | 123.3° | 123.0° |
| C4 | C5 | H4 | H5 | 123.1° | 123.2° |
| C4 | C5 | C6 | H6 | 83.1° | 97.1° |
| O1 | C6 | C5 | H6 | 123.3° | 122.0° |
| O1 | C6 | C5 | H4 | 87.5° | 100.7° |
| O1 | C6 | C5 | H5 | 34.7° | 22.4° |
| O1 | C6 | C7 | H8 | 108.3° | 123.0° |
| C6 | C5 | C4 | H1 | 79.2° | 155.8° |
| C6 | C5 | C4 | H2 | 158.5° | 81.2° |
| C6 | C5 | H4 | H5 | 123.1° | 123.3° |
| C5 | C6 | C7 | H8 | 132.3° | 118.1° |
| C5 | C6 | O1 | H18 | 64.3° | 61.5° |
| H1 | C4 | C5 | H4 | 39.7° | 85.8° |
| H1 | C4 | C5 | H5 | 161.9° | 37.3° |
| H2 | C4 | C5 | H4 | 82.6° | 37.2° |
| H2 | C4 | C5 | H5 | 39.6° | 160.3° |
| H3 | C14 | C15 | H19 | 0.1° | 0.2° |
| H4 | C5 | C6 | H6 | 35.8° | 21.3° |
| H5 | C5 | C6 | H6 | 157.9° | 144.4° |
| H6 | C6 | C7 | H8 | 14.7° | 0.9° |
| H6 | C6 | O1 | H18 | 58.1° | 60.6° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
| H12 | C13 | H13 | H14 | 120.0° | 120.0° |
| H15 | C1 | H16 | H17 | 120.0° | 120.1° |
| H19 | C15 | C16 | H20 | 0.1° | 0.1° |
